[(E)-[amino-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]amino] 3-(trifluoromethyl)benzoate
Formula:C21H13N3O3F6
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[amino-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]amino] 3-(trifluoromethyl)benzoate is not a drug-like molecule.
| MolName | [(E)-[amino-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]amino] 3-(trifluoromethyl)benzoate |
| MolecularFormula | C21H13N3O3F6 |
| Smiles | N/C(/c(cc1)ccc1Oc1ncc(C(F)(F)F)cc1)=N/OC(c1cc(C(F)(F)F)ccc1)=O |
| InChI | InChI=1S/C21H13F6N3O3/c22-20(23,24)14-3-1-2-13(10-14)19(31)33-30-18(28)12-4-7-16(8-5-12)32-17-9-6-15(11-29-17)21(25,26)27/h1-11H,(H2,28,30) |
| InChIK | NTRFNLMIKNECON-UHFFFAOYSA-N |
| TotalMolweight | 469.34 |
| Molweight | 469.34 |
| MonoisotopicMass | 469.08611 |
| CLogP | 5.5148 |
| CLogS | -7.119 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 319.7 |
| Relative PSA | 0.22143 |
| PolarSurfaceArea | 86.8 |
| Druglikeness | -9.9265 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.60606 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - [(E)-[amino-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]amino] 3-(trifluoromethyl)benzoate | 2 - [(E)-[amino-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]amino] 3-(trifluoromethyl)benzoate
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